smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])[O-])n1 ZINC000027560114 202158162 /nfs/dbraw/zinc/15/81/62/202158162.db2.gz NHLUGCYTZHHQHS-UHFFFAOYSA-N -4 0 339.074 1.536 1 0 EDAFRL C[C@H](N[P@](=O)([O-])Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000027180679 202153310 /nfs/dbraw/zinc/15/33/10/202153310.db2.gz GNGBFOBTYAQKJQ-JQWIXIFHSA-N -2 0 342.288 1.220 1 0 EDAFRL C[C@@H](O[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000028755889 202176821 /nfs/dbraw/zinc/17/68/21/202176821.db2.gz JFRPFZJSSBSVOO-BPLDGKMQSA-N -2 0 349.383 1.553 1 0 EDAFRL O=C([O-])c1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])cc1Cl ZINC000071341105 203094082 /nfs/dbraw/zinc/09/40/82/203094082.db2.gz CEWXYWCNQZJZCN-RHYQMDGZSA-N -2 0 339.731 1.855 1 0 EDAFRL C[C@](O)(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])Cc1ccccc1 ZINC000040592744 213356397 /nfs/dbraw/zinc/35/63/97/213356397.db2.gz BEHOFABYFLFNCX-NSHDSACASA-N -3 0 340.205 1.597 1 0 EDAFRL CC(C)C[C@H](NC(=O)[C@H]1SC(C)(C)S[C@H]1C(=O)[O-])C(=O)[O-] ZINC000066079373 215008232 /nfs/dbraw/zinc/00/82/32/215008232.db2.gz GAZQMZXRXOJQHE-XHNCKOQMSA-N -2 0 335.447 1.640 1 0 EDAFRL CC[C@@H](Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[n-]1)C(=O)[O-] ZINC000004248918 210151086 /nfs/dbraw/zinc/15/10/86/210151086.db2.gz OXZZAFVXXKCGJQ-SSDOTTSWSA-N -2 0 338.345 1.153 3 0 EDAFRL O=C([O-])c1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C(=O)[O-])cc1Cl ZINC000071341107 215764169 /nfs/dbraw/zinc/76/41/69/215764169.db2.gz CEWXYWCNQZJZCN-NOOOWODRSA-N -2 0 339.731 1.855 1 0 EDAFRL O=C([O-])C(=O)N[C@@H](CSCc1ccc2ccccc2c1)C(=O)[O-] ZINC000084669901 217629982 /nfs/dbraw/zinc/62/99/82/217629982.db2.gz TUTBXYUXRIILSH-ZDUSSCGKSA-N -2 0 333.365 1.727 1 0 in-vitro EDAFRL O=C([O-])[C@@](Br)(Cc1cnc2ccccn12)[P@](=O)([O-])O ZINC000072118246 216012665 /nfs/dbraw/zinc/01/26/65/216012665.db2.gz GTBITWXVDWEVJW-SNVBAGLBSA-N -2 0 349.077 1.230 1 0 EDAFRL COc1ccc2c(c1)C[C@@H](C(=O)[O-])N2C(=O)[C@H](C)C[C@@H](C)C(=O)[O-] ZINC000028264641 212611870 /nfs/dbraw/zinc/61/18/70/212611870.db2.gz YXFPWOYOLGBNPE-RULNRJAQSA-N -2 0 335.356 1.784 1 0 EDAFRL O=S(=O)(c1sc([O-])nc1[O-])c1ccc(Br)cc1 ZINC000029214763 202183309 /nfs/dbraw/zinc/18/33/09/202183309.db2.gz IEFUJTXJWMUZKP-QMMMGPOBSA-N -2 0 336.188 1.532 1 0 EDAFRL O=S(=O)(c1sc([O-])nc1[O-])c1ccc(Br)cc1 ZINC000029214768 202183365 /nfs/dbraw/zinc/18/33/65/202183365.db2.gz IEFUJTXJWMUZKP-MRVPVSSYSA-N -2 0 336.188 1.532 1 0 EDAFRL C[C@@H](O[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000028755885 581095517 /nfs/dbraw/zinc/09/55/17/581095517.db2.gz JFRPFZJSSBSVOO-YUELXQCFSA-N -2 0 349.383 1.553 1 0 EDAFRL Nc1nc2c(CCCCC(F)(F)P(=O)([O-])[O-])c[nH]c2c(=O)[nH]1 ZINC000028823715 202177797 /nfs/dbraw/zinc/17/77/97/202177797.db2.gz OISKFAFOKMNXNK-UHFFFAOYSA-N -2 0 336.235 1.729 1 0 in-vitro EDAFRL C[C@@H](C(=O)[O-])c1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)[O-])cn12 ZINC000026662183 202146164 /nfs/dbraw/zinc/14/61/64/202146164.db2.gz SSDOVUYVSUNZGL-SSDOTTSWSA-N -2 0 339.307 1.480 1 0 EDAFRL O=C([O-])C[C@@H]([N-]C(=O)C(F)(F)F)C(=O)Nc1cccc(Cl)c1 ZINC000029404249 202186593 /nfs/dbraw/zinc/18/65/93/202186593.db2.gz CFSHLTGHQMIELD-MRVPVSSYSA-N -2 0 338.669 1.800 1 0 EDAFRL O=C([O-])c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]2C(=O)[O-])cc1Cl ZINC000071341106 203093710 /nfs/dbraw/zinc/09/37/10/203093710.db2.gz CEWXYWCNQZJZCN-WRWGMCAJSA-N -2 0 339.731 1.855 1 0 EDAFRL C[C@@H](O[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000036222672 581095519 /nfs/dbraw/zinc/09/55/19/581095519.db2.gz JFRPFZJSSBSVOO-SNPRPXQTSA-N -2 0 349.383 1.553 1 0 EDAFRL CC(C)Cc1sc(C(N)=O)nc1-c1ccc(P(=O)([O-])[O-])o1 ZINC000066112018 215014182 /nfs/dbraw/zinc/01/41/82/215014182.db2.gz VUVSGYGMHPNCJW-UHFFFAOYSA-N -2 0 330.302 1.504 1 0 EDAFRL CC[C@H](Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[n-]1)C(=O)[O-] ZINC000004248917 210151500 /nfs/dbraw/zinc/15/15/00/210151500.db2.gz OXZZAFVXXKCGJQ-ZETCQYMHSA-N -2 0 338.345 1.153 3 0 EDAFRL Nc1nc(-c2ccc(P(=O)([O-])[O-])o2)c(CC(F)(F)F)s1 ZINC000066101172 215010998 /nfs/dbraw/zinc/01/09/98/215010998.db2.gz YGLHYOFVJMEHOT-UHFFFAOYSA-N -2 0 328.208 1.893 1 0 EDAFRL C[C@H](O[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000253693285 581095440 /nfs/dbraw/zinc/09/54/40/581095440.db2.gz JFRPFZJSSBSVOO-AEGPPILISA-N -2 0 349.383 1.553 1 0 EDAFRL CC(C)C[C@H](NC(=O)[C@@H]1SC(C)(C)S[C@H]1C(=O)[O-])C(=O)[O-] ZINC000066079376 215008216 /nfs/dbraw/zinc/00/82/16/215008216.db2.gz GAZQMZXRXOJQHE-DJLDLDEBSA-N -2 0 335.447 1.640 1 0 EDAFRL COc1cc2oc(C)c(CCC(=O)[O-])c2cc1OS(=O)(=O)[O-] ZINC000043019626 213550848 /nfs/dbraw/zinc/55/08/48/213550848.db2.gz DDFMDXIYTJVBRG-UHFFFAOYSA-N -2 0 330.314 1.949 1 0 EDAFRL C[C@H](O[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000036222670 581095500 /nfs/dbraw/zinc/09/55/00/581095500.db2.gz JFRPFZJSSBSVOO-QEJZJMRPSA-N -2 0 349.383 1.553 1 0 EDAFRL O=C([O-])CNC(=O)c1c([O-])c2cc(F)ccc2n(CCC2CC2)c1=O ZINC000035332336 441603118 /nfs/dbraw/zinc/60/31/18/441603118.db2.gz ORIBFVWBGRHBGV-UHFFFAOYSA-N -2 0 348.330 1.461 2 0 EDAFRL Nc1ncnc2c1nc(-c1ccc(P(=O)([O-])[O-])o1)n2C1CCCC1 ZINC000040413641 213300068 /nfs/dbraw/zinc/30/00/68/213300068.db2.gz HZMMJXCAXGJFAK-UHFFFAOYSA-N -2 0 349.287 1.587 1 0 EDAFRL CC(C)C[C@H](NC(=O)[C@@H]1SC(C)(C)S[C@@H]1C(=O)[O-])C(=O)[O-] ZINC000066079379 215008159 /nfs/dbraw/zinc/00/81/59/215008159.db2.gz GAZQMZXRXOJQHE-YIZRAAEISA-N -2 0 335.447 1.640 1 0 EDAFRL CC(=O)O[C@H]1C[C@@H](C)[C@H](C(=O)[O-])[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C(=O)[O-] ZINC000040918090 213401018 /nfs/dbraw/zinc/40/10/18/213401018.db2.gz SBTMGXIFRALHDM-VRUKSGGOSA-N -2 0 342.388 1.527 1 0 EDAFRL CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(=O)[O-] ZINC000045393318 202552098 /nfs/dbraw/zinc/55/20/98/202552098.db2.gz ZIXSVIBKWBBODG-STQMWFEESA-N -2 0 338.360 1.186 1 0 EDAFRL O=C([O-])C[C@@H](SCC(=O)N[C@@H]1CCCc2ccccc21)C(=O)[O-] ZINC000005413189 201650570 /nfs/dbraw/zinc/65/05/70/201650570.db2.gz ICZGBGUUSNTZFF-CHWSQXEVSA-N -2 0 337.397 1.841 3 0 EDAFRL O=C([O-])CC[C@@H](NC(=O)COc1ccc2ccccc2c1)C(=O)[O-] ZINC000040421277 202439295 /nfs/dbraw/zinc/43/92/95/202439295.db2.gz JHAHLAYGYFLEHP-CQSZACIVSA-N -2 0 331.324 1.653 1 0 EDAFRL O=C([O-])CCCCCCCNC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-] ZINC000071332422 215762178 /nfs/dbraw/zinc/76/21/78/215762178.db2.gz MSCQRXKGMFWWIL-UVLXDEKHSA-N -2 0 327.377 1.406 1 0 EDAFRL